4-bromoisoquinoline-6-carboxylic acid

4-bromoisoquinoline-6-carboxylic acid

CAS: 1637280-23-9

Formula: C10H6BrNO2

SMILES: OC(=O)C1=CC2=C(Br)C=NC=C2C=C1

IUPAC: 4-bromoisoquinoline-6-carboxylic acid

InChI: InChI=1S/C10H6BrNO2/c11-9-5-12-4-7-2-1-6(10(13)14)3-8(7)9/h1-5H,(H,13,14)

Composition: C (47.65%), H (2.40%), Br (31.70%), N (5.56%), O (12.69%)

Molar Mass: 252.067

Atom Count: 20

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	250.958191
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	XLWCQTRYIQADHL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.23
Topological Polar Surface Area	50.19
Polarizability	22.05
Ring Count	2
Rotatable Bond Count	1

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